2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C20H22N4O5S — CID 18230237

IUPAC2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C20H22N4O5S/c25-20(13-15-7-3-4-10-18(15)24(26)27)22-16-8-6-9-17(14-16)30(28,29)23-19-11-2-1-5-12-21-19/h3-4,6-10,14H,1-2,5,11-13H2,(H,21,23)(H,22,25)
InChIKeyFFEBEGICLUPYBF-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.03
Rot. Bonds6

About 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 18230237) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID18230237
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C20H22N4O5S/c25-20(13-15-7-3-4-10-18(15)24(26)27)22-16-8-6-9-17(14-16)30(28,29)23-19-11-2-1-5-12-21-19/h3-4,6-10,14H,1-2,5,11-13H2,(H,21,23)(H,22,25)
InChIKeyFFEBEGICLUPYBF-UHFFFAOYSA-N
XLogP3.03
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(2-fluorophenyl)propanoate
CID 55368181
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
3-(1H-indol-3-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26856264
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4833881

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 18230237) is 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is FFEBEGICLUPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c25-20(13-15-7-3-4-10-18(15)24(26)27)22-16-8-6-9-17(14-16)30(28,29)23-19-11-2-1-5-12-21-19/h3-4,6-10,14H,1-2,5,11-13H2,(H,21,23)(H,22,25).
What are the key properties of 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 430.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 18230237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).